[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

C56H98N2O18 — CID 118260890

About [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (PubChem CID 118260890) has the molecular formula C56H98N2O18 and a molecular weight of 1087.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
• PubChem CID: 118260890
• Molecular Formula: C56H98N2O18
• Molecular Weight: 1087.40 g/mol
• Exact Mass: 1086.68
• IUPAC Name: [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate
• SMILES: CO/N=C1\C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(CCC4CCOCC4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O
• InChI: InChI=1S/C56H98N2O18/c1-29(2)23-42(59)73-48-36(9)47(31(4)28-69-55-51(66-15)50(65-14)44(60)39(12)72-55)75-53(63)38(11)49(74-43-24-32(5)58(27-34(7)70-43)20-17-40-18-21-68-22-19-40)35(8)46(30(3)26-56(13,64)52(62)37(48)10)76-54-45(61)41(57-67-16)25-33(6)71-54/h29-40,43-51,54-55,60-61,64H,17-28H2,1-16H3/b57-41+/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,56-/m0/s1
• InChIKey: QDULSTRAEDKACM-MXNQOYEUSA-N
• XLogP: 5.46
• TPSA: 238.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.40
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?

The IUPAC name of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate (CID 118260890) is [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate.

What is the SMILES notation for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?

The canonical SMILES for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is CO/N=C1\C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3CC(C)N(CCC4CCOCC4)C[C@H](C)O3)[C@@H](C)C(=O)O[C@H]([C@@H](C)CO[C@@H]3O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]3OC)[C@H](C)[C@@H](OC(=O)CC(C)C)[C@@H](C)C(=O)[C@@](C)(O)C[C@@H]2C)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?

The InChIKey is QDULSTRAEDKACM-MXNQOYEUSA-N. The full InChI is InChI=1S/C56H98N2O18/c1-29(2)23-42(59)73-48-36(9)47(31(4)28-69-55-51(66-15)50(65-14)44(60)39(12)72-55)75-53(63)38(11)49(74-43-24-32(5)58(27-34(7)70-43)20-17-40-18-21-68-22-19-40)35(8)46(30(3)26-56(13,64)52(62)37(48)10)76-54-45(61)41(57-67-16)25-33(6)71-54/h29-40,43-51,54-55,60-61,64H,17-28H2,1-16H3/b57-41+/t30-,31-,32?,33+,34-,35+,36-,37+,38+,39+,43-,44+,45+,46-,47+,48+,49-,50+,51+,54-,55+,56-/m0/s1.

What are the key properties of [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate?

[(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate has a molecular weight of 1087.40 g/mol, XLogP of 5.46, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-[[(2S,7R)-2,5-dimethyl-4-[2-(oxan-4-yl)ethyl]-1,4-oxazepan-7-yl]oxy]-7-hydroxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]-10-[(2S,3R,4E,6R)-3-hydroxy-4-methoxyimino-6-methyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] 3-methylbutanoate is sourced from PubChem (CID 118260890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).